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- ChemComp-7FA: methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate -

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Basic information

EntryDatabase: PDB chemical components / ID: 7FA
NameName: methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate

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Chemical information

Composition
Formula: C19H34FO2P / Number of atoms: 57 / Formula weight: 344.444 / Formal charge: 0
Others

3tjm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7FA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TJM
History
Create componentSep 14, 2011
Modify formulaSep 14, 2011
Other modificationMar 28, 2016
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C(CCCC\C=C/C\C=C/C\C=C/CCCCC)P(F)(OC)=O
CACTVS 3.385CCCCCC=CCC=CCC=CCCCCC[P](F)(=O)OC
OpenEye OEToolkits 2.0.4CCCCCC=CCC=CCC=CCCCCCP(=O)(OC)F

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SMILES CANONICAL

CACTVS 3.385CCCCC\C=C/C/C=C\C\C=C/CCCCC[P@@](F)(=O)OC
OpenEye OEToolkits 2.0.4CCCCCC=CC/C=C\C/C=C\CCCCC[P@@](=O)(OC)F

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InChI

InChI 1.03InChI=1S/C19H34FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22-2/h7-8,10-11,13-14H,3-6,9,12,15-19H2,1-2H3/b8-7?,11-10-,14-13-/t23-/m1/s1

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InChIKey

InChI 1.03PYIHGLSRUVHCML-YMLCEXCJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate
OpenEye OEToolkits 2.0.4(6~{Z},9~{Z})-1-[fluoranyl(methoxy)phosphoryl]octadeca-6,9,12-triene

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PDB entries

Showing all 3 items

PDB-3tjm:
Crystal Structure of the Human Fatty Acid Synthase Thioesterase Domain with an Activate Site-Specific Polyunsaturated Fatty Acyl Adduct

PDB-5ixc:
Human GIVD cytosolic phospholipase A2 in complex with Methyl gamma-Linolenyl Fluorophosphonate

PDB-5izr:
Human GIVD cytosolic phospholipase A2 in complex with Methyl gamma-Linolenyl Fluorophosphonate inhibitor and Terbium Chloride

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